2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H14Cl2FN3O5S3 — CID 87418673

IUPAC2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)c2cc(S(=O)(=O)c3cccs3)cn2Cc2ccc(Cl)c(F)c2)sc1Cl
InChIInChI=1S/C21H14Cl2FN3O5S3/c22-13-4-3-11(6-14(13)24)9-27-10-12(35(31,32)18-2-1-5-33-18)7-16(27)20(30)26-21-25-15(8-17(28)29)19(23)34-21/h1-7,10H,8-9H2,(H,28,29)(H,25,26,30)
InChIKeyYXMUFZBRIDHIGR-UHFFFAOYSA-N
MW574.46 g/mol
LogP5.21
Rot. Bonds8

About 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87418673) has the molecular formula C21H14Cl2FN3O5S3 and a molecular weight of 574.46 g/mol. Its IUPAC name is 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87418673
Molecular FormulaC21H14Cl2FN3O5S3
Molecular Weight574.46 g/mol
Exact Mass572.95
IUPAC Name2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)c2cc(S(=O)(=O)c3cccs3)cn2Cc2ccc(Cl)c(F)c2)sc1Cl
InChIInChI=1S/C21H14Cl2FN3O5S3/c22-13-4-3-11(6-14(13)24)9-27-10-12(35(31,32)18-2-1-5-33-18)7-16(27)20(30)26-21-25-15(8-17(28)29)19(23)34-21/h1-7,10H,8-9H2,(H,28,29)(H,25,26,30)
InChIKeyYXMUFZBRIDHIGR-UHFFFAOYSA-N
XLogP5.21
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87418819
ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87568800
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 175263794
N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
CID 90807780
1-[(4-chloro-3-fluorophenyl)methyl]-N-phenylindole-5-carboxamide
CID 145364579
3-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 92637627
N-[5-(3-chloro-4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527277
1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 107885619
1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 107882518
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 89103427

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87418673) is 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)c2cc(S(=O)(=O)c3cccs3)cn2Cc2ccc(Cl)c(F)c2)sc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YXMUFZBRIDHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN3O5S3/c22-13-4-3-11(6-14(13)24)9-27-10-12(35(31,32)18-2-1-5-33-18)7-16(27)20(30)26-21-25-15(8-17(28)29)19(23)34-21/h1-7,10H,8-9H2,(H,28,29)(H,25,26,30).
What are the key properties of 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 574.46 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87418673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).